[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

C17H23NO5S — CID 7753277

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCC1CCN(C(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C17H23NO5S/c1-13-7-9-18(10-8-13)16(19)11-23-17(20)15-5-3-14(4-6-15)12-24(2,21)22/h3-6,13H,7-12H2,1-2H3
InChIKeySASBNWFFHCPNNQ-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.65
Rot. Bonds5

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753277) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7753277
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCC1CCN(C(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C17H23NO5S/c1-13-7-9-18(10-8-13)16(19)11-23-17(20)15-5-3-14(4-6-15)12-24(2,21)22/h3-6,13H,7-12H2,1-2H3
InChIKeySASBNWFFHCPNNQ-UHFFFAOYSA-N
XLogP1.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603726
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195508
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2370489
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2380096
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylamino)benzoate
CID 2387369
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
ethyl 4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 52890363
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-(dicyclohexylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 55310534
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548847
(2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836549

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (CID 7753277) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is CC1CCN(C(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is SASBNWFFHCPNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-13-7-9-18(10-8-13)16(19)11-23-17(20)15-5-3-14(4-6-15)12-24(2,21)22/h3-6,13H,7-12H2,1-2H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 353.44 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).